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PUBCHEM-ZINC05957830

 MMsINC code: MMs03460585
Type: Neutral
Formula: C18H20N4O
SMILES:   O=C(NCCN(C)C)c1cc2nc3c(cccc3)c(N)c2cc1
InChI:   InChI=1/C18H20N4O/c1-22(2)10-9-20-18(23)12-7-8-14-16(11-12)21-15-6-4-3-5-13(15)17(14)19/h3-8,11H,9-10H2,1-2H3,(H2,19,21)(H,20,23)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.9538 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.385 g/mol  logS: -3.585  SlogP: 2.2616  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115938  Sterimol/B1: 2.40904  Sterimol/B2: 3.63288  Sterimol/B3: 3.74405
  Sterimol/B4: 5.41776  Sterimol/L: 19.4285 
 
 Surface and Volume Properties
  Accessible surface: 577.93  Positive charged surface: 394.968  Negative charged surface: 171.031  Volume: 306.375
  Hydrophobic surface: 462.066  Hydrophilic surface: 115.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03460586
PUBCHEM-ZINC05957830